Thermo-mechanical Characterization of 2D hexagonal Boron Phosphide (h-BP)

Abstract

This study explores the thermo-mechanical properties of a two-dimensional (2D) monolayer hexagonal boron phosphide (h-BP). h-BP is predicted to possess a moderate band gap, high thermal stability, and excellent carrier mobility, making it suitable for advanced electronic, sensing, and energy applications. A classical molecular dynamics (MD) potential for h-BP was developed using density functional theory (DFT) calculations. The derived parameters were implemented in MD simulations to evaluate mechanical behavior under tensile loading along both zigzag and armchair directions at varying temperatures (300 K to 900 K). The results reveal significant anisotropy in mechanical performance, with higher tensile strength and elastic modulus in the zigzag direction across all temperatures. Increasing temperature reduces both tensile strength and stiffness due to thermal softening and increased atomic vibrations. The influence of structural defects was also investigated, revealing that Stone-Wales and vacancy defects reduce the tensile strength and failure strain of h-BP, with the two-atom vacancy producing the most pronounced mechanical degradation due to localized stress concentration and premature crack initiation. These findings provide a foundation for future research on the mechanical stability of h-BP in extreme environments.